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	hartrees
Energy at 0K	-679.903140
Energy at 298.15K	-679.906934
HF Energy	-679.903140
Nuclear repulsion energy	272.295504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3078	20.13
2	A'	1367	1312	87.70
3	A'	1148	1102	228.66
4	A'	867	832	183.93
5	A'	794	762	104.48
6	A'	523	502	79.80
7	A'	463	444	58.96
8	A'	349	335	43.94
9	A'	248	238	0.82
10	A"	3321	3186	13.13
11	A"	972	933	239.66
12	A"	807	774	0.04
13	A"	445	427	0.15
14	A"	356	341	16.56
15	A"	196	188	1.25

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.125	0.000
C2	-0.493	1.672	0.000
F3	1.471	-0.414	0.000
F4	-0.493	-0.699	1.248
F5	-0.493	-0.699	-1.248
H6	-0.523	2.204	-0.939
H7	-0.523	2.204	0.939

	P1	C2	F3	F4	F5	H6	H7
P1		1.6158	1.5893	1.5670	1.5670	2.3353	2.3353
C2	1.6158		2.8642	2.6791	2.6791	1.0799	1.0799
F3	1.5893	2.8642		2.3435	2.3435	3.4224	3.4224
F4	1.5670	2.6791	2.3435		2.4956	3.6350	2.9202
F5	1.5670	2.6791	2.3435	2.4956		2.9202	3.6350
H6	2.3353	1.0799	3.4224	3.6350	2.9202		1.8774
H7	2.3353	1.0799	3.4224	2.9202	3.6350	1.8774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.721	P1	C2	H7	118.721
C2	P1	F3	126.669	C2	P1	F4	114.641
C2	P1	F5	114.641	F3	P1	F4	95.885
F3	P1	F5	95.885	F4	P1	F5	105.557
H6	C2	H7	120.752

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)

using model chemistry: PBE1PBE/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	P	0.947
2	C	-0.635
3	F	-0.234
4	F	-0.221
5	F	-0.221
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.014	0.760	0.000	0.760
CHELPG
AIM
ESP

	x	y	z
x	4.455	-0.646	0.000
y	-0.646	5.886	0.000
z	0.000	0.000	4.181

<r²>	114.413
(<r²>)^1/2	10.696

All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)